bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium)

C28H58O14Rf6-6 — CID 177274020

IUPACbis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium)
SMILES[CH2-]OCC(CCO)(CCO)CO[CH2-].[CH2-]OCC(CCO)(CCO)CO[CH2-].[CH2-]OCC(O)CCO.[CH2-]OCC(O)CCO.[Rf].[Rf].[Rf].[Rf].[Rf].[Rf]
InChIInChI=1S/2C9H18O4.2C5H11O3.6Rf/c2*1-12-7-9(3-5-10,4-6-11)8-13-2;2*1-8-4-5(7)2-3-6;;;;;;/h2*10-11H,1-8H2;2*5-7H,1-4H2;;;;;;/q2*-2;2*-1;;;;;;
InChIKeyQWUORTXKZULBDW-UHFFFAOYSA-N
MW2220.76 g/mol
LogP-0.22
Rot. Bonds24

About bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium)

bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium) (PubChem CID 177274020) has the molecular formula C28H58O14Rf6-6 and a molecular weight of 2220.76 g/mol. Its IUPAC name is bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium).

Molecular Properties

Compound Namebis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium)
PubChem CID177274020
Molecular FormulaC28H58O14Rf6-6
Molecular Weight2220.76 g/mol
Exact Mass2221.12
IUPAC Namebis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium)
SMILES[CH2-]OCC(CCO)(CCO)CO[CH2-].[CH2-]OCC(CCO)(CCO)CO[CH2-].[CH2-]OCC(O)CCO.[CH2-]OCC(O)CCO.[Rf].[Rf].[Rf].[Rf].[Rf].[Rf]
InChIInChI=1S/2C9H18O4.2C5H11O3.6Rf/c2*1-12-7-9(3-5-10,4-6-11)8-13-2;2*1-8-4-5(7)2-3-6;;;;;;/h2*10-11H,1-8H2;2*5-7H,1-4H2;;;;;;/q2*-2;2*-1;;;;;;
InChIKeyQWUORTXKZULBDW-UHFFFAOYSA-N
XLogP-0.22
TPSA217.22 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002220.76
LogP ≤ 5-0.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(methanidyloxymethyl)propane-1,3-diol;bis(5-(2-hydroxy-3-methanidyloxypropoxy)pentane-1,4-diol);bis(rutherfordium)
CID 177273970
4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium
CID 177262241
1,8-dimethanidyloxyoctane-2,7-diol;bis(1,3-dimethanidyloxypropan-2-ol);bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);tetrakis(rutherfordium)
CID 177274110
2,2-bis(methanidyloxymethyl)propane-1,3-diol;bis(N-[2-[2-hydroxy-3-(2-hydroxy-3-methanidyloxypropoxy)propoxy]ethyl]acetamide);bis(rutherfordium)
CID 177273963
tris(1,3-dimethanidyloxypropan-2-ol);bis(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tetrakis(rutherfordium)
CID 177274089
1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;1-methanidyloxy-4-(2-propoxyethoxy)butan-2-ol;rutherfordium
CID 177262277
bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);1-[3-(2-hydroxy-3-methanidyloxypropoxy)propoxy]-3-methanidyloxypropan-2-ol;hexakis(rutherfordium)
CID 177273686
bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);bis(1-[3-(2-hydroxy-3-methanidyloxypropoxy)butan-2-yloxy]-3-methanidyloxypropan-2-ol);tris(rutherfordium)
CID 177273638
3-(4-hydroxy-5-methanidyloxypentoxy)propane-1,2-diol;3-(2-hydroxy-3-methanidyloxypropoxy)propane-1,2-diol;1-[3-(2-hydroxy-3-methanidyloxypropoxy)propoxy]-3-methanidyloxypropan-2-ol;bis(rutherfordium)
CID 177273647
1,3-bis(3-hydroxy-4-methanidyloxybutoxy)butan-2-ol;3-(2-hydroxyethoxy)-1-methanidyloxybutan-2-ol;1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;bis(rutherfordium)
CID 177262254
3-(1,3-dimethanidyloxypropan-2-yloxy)propane-1,2-diol;bis(3-methanidyloxypropane-1,2-diol);tetrakis(rutherfordium)
CID 177273999
2,2-bis(hydroxymethyl)propane-1,3-diol;butane-1,2,4-triol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 158333074

Frequently Asked Questions

What is the IUPAC name of bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium)?
The IUPAC name of bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium) (CID 177274020) is bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium).
What is the SMILES notation for bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium)?
The canonical SMILES for bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium) is [CH2-]OCC(CCO)(CCO)CO[CH2-].[CH2-]OCC(CCO)(CCO)CO[CH2-].[CH2-]OCC(O)CCO.[CH2-]OCC(O)CCO.[Rf].[Rf].[Rf].[Rf].[Rf].[Rf].
What is the InChIKey of bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium)?
The InChIKey is QWUORTXKZULBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O4.2C5H11O3.6Rf/c2*1-12-7-9(3-5-10,4-6-11)8-13-2;2*1-8-4-5(7)2-3-6;;;;;;/h2*10-11H,1-8H2;2*5-7H,1-4H2;;;;;;/q2*-2;2*-1;;;;;;.
What are the key properties of bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium)?
bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium) has a molecular weight of 2220.76 g/mol, XLogP of -0.22, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-bis(methanidyloxymethyl)pentane-1,5-diol);bis(4-methanidyloxybutane-1,3-diol);hexakis(rutherfordium) is sourced from PubChem (CID 177274020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).